Chemical Components in the PDB

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VPR : Summary

Code

VPR

One-letter code

X

Molecule name

2-PROPYLPENTANAMIDE

Synonyms

VALPROMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-propylpentanamide
OpenEye OEToolkits 1.5.0 2-propylpentanamide

Formula

C8 H17 N O

Formal charge

0

Molecular weight

143.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)C(CCC)CCC
SMILES CACTVS 3.341 CCCC(CCC)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 CCCC(CCC)C(=O)N
Canonical SMILES CACTVS 3.341 CCCC(CCC)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC(CCC)C(=O)N

IUPAC InChI

InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)

IUPAC InChI key

OMOMUFTZPTXCHP-UHFFFAOYSA-N
VPR

wwPDB Information

Atom count

27 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-02-03

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



VPR : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C5 C C5 N N N 0 2.344 -0.059 2.694
2 C4 C C4 N N N 0 1.086 0.444 1.984
3 C3 C C3 N N N 0 1.026 -0.145 0.574
4 C2 C C2 N N N 0 -0.232 0.358 -0.135
5 C3A C C3A N N N 0 -0.292 -0.23 -1.546
6 C4A C C4A N N N 0 0.872 0.312 -2.376
7 C5A C C5A N N N 0 0.75 -0.189 -3.816
8 C1 C C1 N N N 0 -1.451 -0.068 0.639
9 N N N N N N 0 -2.524 0.744 0.709
10 O O O N N N 0 -1.467 -1.142 1.201
11 H51 H 1H5 N N N 0 2.387 0.36 3.699
12 H52 H 2H5 N N N 0 2.315 -1.147 2.756
13 H53 H 3H5 N N N 0 3.226 0.249 2.133
14 H41 H 1H4 N N N 0 0.204 0.135 2.545
15 H42 H 2H4 N N N 0 1.115 1.532 1.923
16 H31 H 1H3 N N N 0 1.908 0.163 0.013
17 H32 H 2H3 N N N 0 0.997 -1.233 0.635
18 H2 H H2 N N N 0 -0.203 1.446 -0.197
19 H3A1 H 1H3A N N N 0 -0.222 -1.316 -1.489
20 H3A2 H 2H3A N N N 0 -1.235 0.048 -2.016
21 H4A1 H 1H4A N N N 0 0.846 1.402 -2.368
22 H4A2 H 2H4A N N N 0 1.814 -0.032 -1.95
23 H5A1 H 1H5A N N N 0 1.579 0.197 -4.407
24 H5A2 H 2H5A N N N 0 0.775 -1.279 -3.824
25 H5A3 H 3H5A N N N 0 -0.192 0.155 -4.242
26 HN1 H 1HN N N N 0 -3.338 0.438 1.139
27 HN2 H 2HN N N N 0 -2.483 1.636 0.329



VPR : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 C4 C C sing 1.53 N N
2 C5 H51 C H sing 1.09 N N
3 C5 H52 C H sing 1.09 N N
4 C5 H53 C H sing 1.09 N N
5 C4 C3 C C sing 1.53 N N
6 C4 H41 C H sing 1.09 N N
7 C4 H42 C H sing 1.09 N N
8 C3 C2 C C sing 1.53 N N
9 C3 H31 C H sing 1.09 N N
10 C3 H32 C H sing 1.09 N N
11 C2 C3A C C sing 1.53 N N
12 C2 C1 C C sing 1.51 N N
13 C2 H2 C H sing 1.09 N N
14 C3A C4A C C sing 1.53 N N
15 C3A H3A1 C H sing 1.09 N N
16 C3A H3A2 C H sing 1.09 N N
17 C4A C5A C C sing 1.53 N N
18 C4A H4A1 C H sing 1.09 N N
19 C4A H4A2 C H sing 1.09 N N
20 C5A H5A1 C H sing 1.09 N N
21 C5A H5A2 C H sing 1.09 N N
22 C5A H5A3 C H sing 1.09 N N
23 C1 N C N sing 1.35 N N
24 C1 O C O doub 1.21 N N
25 N HN1 N H sing 0.97 N N
26 N HN2 N H sing 0.97 N N



VPR : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
VPR 1nu3 Open in New Window Bound ligand 2 1
VPR 2cjp Open in New Window Bound ligand 1 1
VPR 3g0i Open in New Window Bound ligand 2 1
VPR 5aig Open in New Window Bound ligand 2 1